methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate

C9H13N3O2 — CID 138040055

IUPACmethyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
SMILESCOC(=O)C1CNCc2ccnn2C1
InChIInChI=1S/C9H13N3O2/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7/h2-3,7,10H,4-6H2,1H3
InChIKeyLQJAOJSPYZPAOC-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.22
Rot. Bonds1

About methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate

methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate (PubChem CID 138040055) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
PubChem CID138040055
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Namemethyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
SMILESCOC(=O)C1CNCc2ccnn2C1
InChIInChI=1S/C9H13N3O2/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7/h2-3,7,10H,4-6H2,1H3
InChIKeyLQJAOJSPYZPAOC-UHFFFAOYSA-N
XLogP-0.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate?
The IUPAC name of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate (CID 138040055) is methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate.
What is the SMILES notation for methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate?
The canonical SMILES for methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate is COC(=O)C1CNCc2ccnn2C1.
What is the InChIKey of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate?
The InChIKey is LQJAOJSPYZPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7/h2-3,7,10H,4-6H2,1H3.
What are the key properties of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate?
methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate has a molecular weight of 195.22 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 138040055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).